New Paper Published

Posted by admin On December 20, 2011 ADD COMMENTS

A new paper has been accepted for publication and is now online on the Organic & Biomolecular Chemistry website. The article “Mechanism of C-terminal intein cleavage in protein splicing from QM/MM molecular dynamics simulations” by Jon I. Mujika, Xabier Lopez, Adrian J. Mulholland can now be accessed at doi: 10.1039/C1OB06444D

247. I. Alkorta, S. J. Grabowski, “Preface: Non covalent interactions“, Computational and Theoretical Chemistry, vol.998, p.1 (2012),  DOI: /10.1016/j.comptc.2012.07.025

246. E. Jimenez-Izal, F. Chiatti, M. Corno, A. Rimola, and P. Ugliengo, “Glycine Adsorption at Nonstoichiometric (010) Hydroxyapatite Surfaces: A B3LYP Study“, The Journal of Physical Chemistry C, vol.116, iss.27, p.14561-14567, (2012) . DOI: 10.1021/jp304473p

245. A. C. Castro ,  G. Martínez-Guajardo ,  T. Johnson , J. M. Ugalde ,  Y. Wu ,  J. M. Mercero,  T. Heine,  K. J. Donald and G. Merino, “CBe5E (E = Al, Ga, In, Tl): planar pentacoordinate carbon in heptaatomic clusters“, Physical Chemistry Chemical Physics, vol.14, p.14764-14768, (2012) . DOI: 10.1039/C2CP40839B

244. S. J. Grabowski, “Non-covalent interactions in NH4+…(C2H2)n ammonium cation–acetylene clusters“, Computational and Theoretical Chemistry, vol.992, p.70-77, (2012) . DOI: 10.1016/j.comptc.2012.05.006

243. J. Wang, Y. Wang, J. M. Ugalde, “Electron-pair density decomposition for core-valence separable systems“, Journal of Computational Chemistry, vol.33, iss.28, p.2243-2249, (2012) . DOI: 10.1002/jcc.23059

242. F. Ruipérez, J.I. Mujika, J.M. Ugalde, C. Exley, X. Lopez, “Pro-oxidant activity of aluminum: Promoting the Fenton reaction by reducing Fe(III) to Fe(II)“, Journal of Inorganic Biochemistry, vol.117, p.118-123, (2012) . DOI: 10.1016/j.jinorgbio.2012.09.008

241. J. I. Mujika, B. Escribano, E. Akhmatskaya, J. M. Ugalde, X. Lopez, “Molecular Dynamics Simulations of Iron- and Aluminum-Loaded Serum Transferrin: Protonation of Tyr188 Is Necessary To Prompt Metal Release“, Biochemistry, vol.51, iss.35, p.7017-7027, (2012) . DOI: 10.1021/bi300584p

240. J. M. Azpiroz, I. Infante, X. Lopez, J. M. Ugalde, F. De Angelis, “A first-principles study of II-VI (II = Zn; VI = O, S, Se, Te) semiconductor nanostructures“, Journal of Materials Chemistry, vol.22, iss.40, p.21453-21465, (2012) . DOI: 10.1039/C2JM33744D

239. A. Heidenreich, I. Infante, J. M Ugalde, “Ion energetics in electron-rich nanoplasmas“, New Journal of Physics, vol.14, iss.7, p.075017, (2012) . DOI: 10.1088/1367-2630/14/7/075017

238. X. Lopez, F. Ruipérez, M. Piris, J. M. Matxain, E. Matito, J. M. Ugalde, “Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C-C and O-O Homolytic Bond Cleavage in Selected Molecules“, Journal of Chemical Theory and Computation, vol.8, iss.8, p.2646-2652, (2012) . DOI: 10.1021/ct300414t

237. Elisa Jimenez-Izal, Jon M. Matxain, Mario Piris, Jesus M. Ugalde, “Self-assembling endohedrally doped CdS nanoclusters: new porous solid phases of CdS“, Physical Chemistry Chemical Physics, vol.14, iss.27, p.9676-9682, (2012) . DOI: 10.1039/C2CP41273J

236. S. M. Huber, E. Jimenez-Izal, J. M. Ugalde, I. Infante, “Unexpected trends in halogen-bond based noncovalent adducts“, Chemical Communications, vol.48, iss.62, p.7708-7710, (2012) . DOI: 10.1039/C2CC33304J

235. J. M. Matxain, M. Piris, J. Uranga, X. Lopez, G. Merino, J. M. Ugalde, “The Nature of Chemical Bonds from PNOF5 Calculations“, ChemPhysChem, vol.13, iss.9, p.2297-2303, (2012) . DOI: 10.1002/cphc.201200205

234. S. J. Grabowski, R. Hoffmann, “Stabilizing H3: Or Are We Stabilizing a Proton?“, ChemPhysChem, vol.13, iss.9, p.2286-2288, (2012) . DOI: 10.1002/cphc.201200182

233. M. Piris, J. M. Matxain, X. Lopez, J. M. Ugalde, “The extended Koopmans theorem: Vertical ionization potentials from natural orbital functional theory“, The Journal of Chemical Physics, vol.136, iss.17, p.174116, (2012) . DOI: 10.1063/1.4709769

232. J. I. Mujika, J. M. Ugalde, X. Lopez, “Aluminum speciation in biological environments. The deprotonation of free and aluminum bound citrate in aqueous solution“, Physical Chemistry Chemical Physics, vol.14, iss.36, p.12465-12475, (2012) . DOI: 10.1039/C2CP40671C

231. T. Heine, G. Merino, “What Is the Maximum Coordination Number in a Planar Structure?“, Angewandte Chemie International Edition, vol.51, iss.18, p.4275-4276, (2012) . DOI: 10.1002/anie.201201166

230. E. Osorio, V. Villalobos, J. C. Santos, K. J. Donald, G. Merino, W. Tiznado, “Structure and stability of the Si4Lin (n=1-7) binary clusters“, Chemical Physics Letters, vol.522, p.67-71, (2012) . DOI: 10.1016/j.cplett.2011.11.078

229. R. Islas, T. Heine, G. Merino, “The Induced Magnetic Field“, Accounts of Chemical Research, vol.45, iss.2, p.215-228, (2012) . DOI: 10.1021/ar200117a

228. S. J. Grabowski, “QTAIM Characteristics of Halogen Bond and Related Interactions“, The Journal of Physical Chemistry A, vol.116, iss.7, p.1838-1845, (2012) . DOI: 10.1021/jp2109303

227. E. V. Ludeña, L. Echevarría, X. Lopez, J. M. Ugalde, “Non-Born-Oppenheimer electronic and nuclear densities for a Hooke-Calogero three-particle model: Non-uniqueness of density-derived molecular structure“, The Journal of Chemical Physics, vol.136, iss.8, p.084103, (2012) . DOI: 10.1063/1.3682244

226. J. M. Matxain, M. Piris, J. M. Mercero, X. Lopez, J. M. Ugalde, “sp3 Hybrid orbitals and ionization energies of methane from PNOF5“, Chemical Physics Letters, vol.531, p.272-274, (2012) . DOI: 10.1016/j.cplett.2012.02.041

225. J. M. Azpiroz, X. Lopez, J. M. Ugalde, I. Infante, “Modeling Surface Passivation of ZnS Quantum Dots“, The Journal of Physical Chemistry C, vol.116, iss.4, p.2740-2750, (2012) . DOI: 10.1021/jp209863p

224. J. I. Mujika, X. Lopez, A. J. Mulholland, “Mechanism of C-terminal intein cleavage in protein splicing from QM/MM molecular dynamics simulations“, Organic & Biomolecular Chemistry, vol.10, iss.6, p.1207-1218, (2012) . DOI: 10.1039/C1OB06444D

223. A. C. Castro, M. Audiffred, J. M. Mercero, J. M. Ugalde, M. A. Méndez-Rojas, G. Merino, “Planar tetracoordinate carbon in CE42- (E=Al,Tl) clusters“, Chemical Physics Letters, vol.519-520, p.29-33, (2012) . DOI: 10.1016/j.cplett.2011.11.030

222. O. Lakuntza, J. M. Matxain, F. Ruipérez, M. Besora, F. Maseras, J. M. Ugalde, M. Schlangen, H. Schwarz, “A computational study on the intriguing mechanisms of the gas-phase thermal activation of methane by bare [Ni(H)(OH)]+“, Physical Chemistry Chemical Physics, vol.14, iss.26, p.9306-9310, (2012) . DOI: 10.1039/C2CP23502A

221. K. R. Geethalakshmi, F. Ruipérez, S. Knecht, J. M. Ugalde, M. D. Morse, I. Infante, “An interpretation of the absorption and emission spectra of the gold dimer using modern theoretical tools“, Physical Chemistry Chemical Physics, vol.14, iss.24, p.8732-8741, (2012) . DOI: 10.1039/C2CP40898H